CID 71751546

Pethoxamid metabolite

Structural Information

Molecular Formula
C16H23NO5S
SMILES
CCOCCN(C(=O)CS(=O)(=O)O)C(=C(C)C)C1=CC=CC=C1
InChI
InChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)
InChIKey
GYARHYFRNLPDTJ-UHFFFAOYSA-N
Compound name
2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

341.1297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.136976 179.3
[M+Na]+ 364.118918 182.6
[M-H]- 340.122424 181.9
[M+NH4]+ 359.163523 192.2
[M+K]+ 380.092858 180.7
[M+H-H2O]+ 324.126960 172.0
[M+HCOO]- 386.127901 193.4
[M+CH3COO]- 400.143551 210.3
[M+Na-2H]- 362.104366 178.3
[M]+ 341.12915142 184.3
[M]- 341.13024858 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.